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ASINEX-ZINC00921662

 MMsINC code: MMs00221441
Type: Neutral
Formula: C27H29N5O3
SMILES:   O=C(N(C(C(=O)NC1CCCCC1)c1ccccc1)c1ccc(NC(=O)C)cc1)c1nccnc1
InChI:   InChI=1/C27H29N5O3/c1-19(33)30-22-12-14-23(15-13-22)32(27(35)24-18-28-16-17-29-24)25(20-8-4-2-5-9-20)26(34)31-21-10-6-3-7-11-21/h2,4-5,8-9,12-18,21,25H,3,6-7,10-11H2,1H3,(H,30,33)(H,31,34)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.561 g/mol  logS: -4.50658  SlogP: 4.3675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12638  Sterimol/B1: 3.46145  Sterimol/B2: 4.55093  Sterimol/B3: 6.51072
  Sterimol/B4: 7.55913  Sterimol/L: 18.3306 
 
 Surface and Volume Properties
  Accessible surface: 719.032  Positive charged surface: 515.249  Negative charged surface: 203.783  Volume: 453.25
  Hydrophobic surface: 609.624  Hydrophilic surface: 109.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.